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Geometry for H2OCH3OH (water methanol dimer) 1A C1

1910171554
InChI=1S/CH4O.H2O/c1-2;/h2H,1H3;1H2 INChIKey=GBMDVOWEEQVZKZ-UHFFFAOYSA-N

PBEPBEultrafine/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1676 0.1275 -0.0489   -1.1710 0.1025 -0.0179
O2 2.0756 -0.2100 0.1073   -2.0677 -0.2666 0.1314
O3 -0.6419 0.6608 -0.1067   0.6245 0.6818 -0.0725
H4 2.5813 0.0858 -0.6632   -2.5956 0.0695 -0.6069
H5 -0.7797 1.2343 0.6625   0.7650 1.2039 0.7321
C6 -1.5297 -0.4611 0.0026   1.5395 -0.4233 -0.0583
H7 -2.5836 -0.1424 -0.0098   2.5854 -0.0794 -0.0683
H8 -1.3428 -1.0937 -0.8721   1.3491 -0.9982 -0.9712
H9 -1.3345 -1.0515 0.9112   1.3763 -1.0797 0.8105
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 H7 H8 H9
H1 0.9812 1.8874 1.5419 2.3502 2.7613 3.7611 2.9106 2.9279
O2 0.9812 2.8616 0.9678 3.2477 3.6156 4.6612 3.6642 3.6033
O3 1.8874 2.8616 3.3210 0.9694 1.4349 2.1035 2.0385 2.1090
H4 1.5419 0.9678 3.3210 3.7911 4.2003 5.2110 4.1029 4.3710
H5 2.3502 3.2477 0.9694 3.7911 1.9678 2.3667 2.8446 2.3653
C6 2.7613 3.6156 1.4349 4.2003 1.9678 1.1010 1.0955 1.1011
H7 3.7611 4.6612 2.1035 5.2110 2.3667 1.1010 1.7855 1.7986
H8 2.9106 3.6642 2.0385 4.1029 2.8446 1.0955 1.7855 1.7838
H9 2.9279 3.6033 2.1090 4.3710 2.3653 1.1011 1.7986 1.7838
Maximum atom distance is 5.2110Å between atoms H4 and H7.
picture of water methanol dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 104.577 H1 O3 H5 106.212
H1 O3 C6 111.714 O2 H1 O3 171.614
O3 C6 H7 111.411 O3 C6 H8 106.563
O3 C6 H9 111.866 H5 O3 C6 108.309
H7 C6 H8 108.748 H7 C6 H9 109.529
H8 C6 H9 108.600

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.